First-principles study of structural, electronic, elastic, thermodynamic and optical properties of LuPdBi half-Heusler compound

Abstract

In this study, the elastic, mechanical and optical properties of LuPdBi half-Heusler have been reported for the first time using DFT-based first principle calculations with CASTEP code. We have restudied structural and electronic disposition of LuPdBi to compare with previously existing literatures. Elastic and mechanical properties of LuPdBi have been compared with another half-Heusler compound LaPdBi due to the unavailability of resources for LuPdBi. All the comparisons exhibit a good agreement with the results evaluated from our present study. Our reported elastic constants reveal the mechanical stability of LuPdBi under the normal temperature and pressure. In the present investigation, we have noticed relatively higher values of dielectric constant throughout the low-energy region and vice versa. This nature of dielectric constant is very important for microelectronic device applications. Apart from this, LuPdBi possesses good quality of optical absorption throughout the visible region, which is an important parameter for optoelectronic devices.